[3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane

C31H68N3O18P3 — CID 162049782

IUPAC[3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane
SMILESC.CC/C=C\CC(=O)OCC(O)COP(C)(=O)OCCN.CCC(=O)OCC(O)COP(C)(=O)OCCN.CCC(=O)OCC(O)COP(C)(=O)OCCN
InChIInChI=1S/C12H24NO6P.2C9H20NO6P.CH4/c1-3-4-5-6-12(15)17-9-11(14)10-19-20(2,16)18-8-7-13;2*1-3-9(12)14-6-8(11)7-16-17(2,13)15-5-4-10;/h4-5,11,14H,3,6-10,13H2,1-2H3;2*8,11H,3-7,10H2,1-2H3;1H4/b5-4-;;;
InChIKeyYYJWWNWANBOPNR-OAWHIZORSA-N
MW863.81 g/mol
LogP1.93
Rot. Bonds29

About [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane

[3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane (PubChem CID 162049782) has the molecular formula C31H68N3O18P3 and a molecular weight of 863.81 g/mol. Its IUPAC name is [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane.

Molecular Properties

Compound Name[3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane
PubChem CID162049782
Molecular FormulaC31H68N3O18P3
Molecular Weight863.81 g/mol
Exact Mass863.37
IUPAC Name[3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane
SMILESC.CC/C=C\CC(=O)OCC(O)COP(C)(=O)OCCN.CCC(=O)OCC(O)COP(C)(=O)OCCN.CCC(=O)OCC(O)COP(C)(=O)OCCN
InChIInChI=1S/C12H24NO6P.2C9H20NO6P.CH4/c1-3-4-5-6-12(15)17-9-11(14)10-19-20(2,16)18-8-7-13;2*1-3-9(12)14-6-8(11)7-16-17(2,13)15-5-4-10;/h4-5,11,14H,3,6-10,13H2,1-2H3;2*8,11H,3-7,10H2,1-2H3;1H4/b5-4-;;;
InChIKeyYYJWWNWANBOPNR-OAWHIZORSA-N
XLogP1.93
TPSA324.24 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.81
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] propanoate
CID 137319661
2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium
CID 162176524
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoate
CID 164503775
2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 177116250
2-amino-3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CID 138152997
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
CID 165231632
3-[hydroxy-[2-hydroxy-3-[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]oxypropoxy]phosphoryl]oxy-2-(propanoylamino)propanoic acid
CID 165238530
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] pentanoate
CID 166174515
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
CID 134747276
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 75958075
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
CID 52925131
2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 134726037

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane?
The IUPAC name of [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane (CID 162049782) is [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane.
What is the SMILES notation for [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane?
The canonical SMILES for [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane is C.CC/C=C\CC(=O)OCC(O)COP(C)(=O)OCCN.CCC(=O)OCC(O)COP(C)(=O)OCCN.CCC(=O)OCC(O)COP(C)(=O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane?
The InChIKey is YYJWWNWANBOPNR-OAWHIZORSA-N. The full InChI is InChI=1S/C12H24NO6P.2C9H20NO6P.CH4/c1-3-4-5-6-12(15)17-9-11(14)10-19-20(2,16)18-8-7-13;2*1-3-9(12)14-6-8(11)7-16-17(2,13)15-5-4-10;/h4-5,11,14H,3,6-10,13H2,1-2H3;2*8,11H,3-7,10H2,1-2H3;1H4/b5-4-;;;.
What are the key properties of [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane?
[3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane has a molecular weight of 863.81 g/mol, XLogP of 1.93, 29 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] (Z)-hex-3-enoate;bis([3-[2-aminoethoxy(methyl)phosphoryl]oxy-2-hydroxypropyl] propanoate);methane is sourced from PubChem (CID 162049782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).